Entering Link 1 = E:\G94W\l1.exe PID= 204. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 94, Revision E.1, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. ********************************************* Gaussian 94: x86-Win32-G94RevD.5 23-Nov-1996 03-Apr-1997 ********************************************* %chk=t7freq ---------------------- # HF/6-31G* B3LYP FREQ ---------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5/2; 3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4,42=-5/2; 8/6=4,11=11,23=2/1; 11/6=1,8=1,9=11,15=111,16=11/1,2,10; 10/6=1/2; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 99//99; --------------------------------------------------------- Candidate dimer deposition tool, guessed transition state --------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 R2 C 1 R3 2 A3 H 1 R4 2 A4 3 D4 0 H 1 R5 2 A5 3 D5 0 C 1 R6 2 A6 3 D6 0 C 3 R7 1 A7 2 D7 0 H 3 R8 1 A8 7 D8 0 C 6 R9 1 A9 2 D9 0 H 7 R10 3 A10 1 D10 0 H 9 R11 6 A11 1 D11 0 H 9 R12 6 A12 11 D12 0 Variables: R2 1.84178 R3 1.51624 R4 1.09257 R5 1.09257 R6 1.86724 R7 1.33157 R8 1.08867 R9 1.47276 R10 1.08627 R11 1.0996 R12 1.0996 A3 130.11092 A4 97.84544 A5 97.84338 A6 39.7864 A7 121.09301 A8 116.19136 A9 110.98941 A10 124.28766 A11 111.96508 A12 111.9639 D4 -124.82112 D5 124.81737 D6 -0.00557 D7 -0.00128 D8 179.99843 D9 179.99332 D10 179.99899 D11 -119.89393 D12 -120.21051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 1.8418 calculate D2E/DX2 analytically ! ! R3 1.5162 calculate D2E/DX2 analytically ! ! R4 1.0926 calculate D2E/DX2 analytically ! ! R5 1.0926 calculate D2E/DX2 analytically ! ! R6 1.8672 calculate D2E/DX2 analytically ! ! R7 1.3316 calculate D2E/DX2 analytically ! ! R8 1.0887 calculate D2E/DX2 analytically ! ! R9 1.4728 calculate D2E/DX2 analytically ! ! R10 1.0863 calculate D2E/DX2 analytically ! ! R11 1.0996 calculate D2E/DX2 analytically ! ! R12 1.0996 calculate D2E/DX2 analytically ! ! A3 130.1109 calculate D2E/DX2 analytically ! ! A4 97.8454 calculate D2E/DX2 analytically ! ! A5 97.8434 calculate D2E/DX2 analytically ! ! A6 39.7864 calculate D2E/DX2 analytically ! ! A7 121.093 calculate D2E/DX2 analytically ! ! A8 116.1914 calculate D2E/DX2 analytically ! ! A9 110.9894 calculate D2E/DX2 analytically ! ! A10 124.2877 calculate D2E/DX2 analytically ! ! A11 111.9651 calculate D2E/DX2 analytically ! ! A12 111.9639 calculate D2E/DX2 analytically ! ! D4 -124.8211 calculate D2E/DX2 analytically ! ! D5 124.8174 calculate D2E/DX2 analytically ! ! D6 -0.0056 calculate D2E/DX2 analytically ! ! D7 -0.0013 calculate D2E/DX2 analytically ! ! D8 179.9984 calculate D2E/DX2 analytically ! ! D9 179.9933 calculate D2E/DX2 analytically ! ! D10 179.999 calculate D2E/DX2 analytically ! ! D11 -119.8939 calculate D2E/DX2 analytically ! ! D12 -120.2105 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00E-01 FncErr=1.00E-07 GrdErr=1.00E-07 Number of steps in this run= 40 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.841783( 1) 3 3 C 1 1.516238( 2) 2 130.111( 12) 4 4 H 1 1.092574( 3) 2 97.845( 13) 3 -124.821( 22) 0 5 5 H 1 1.092573( 4) 2 97.843( 14) 3 124.817( 23) 0 6 6 C 1 1.867236( 5) 2 39.786( 15) 3 -.006( 24) 0 7 7 C 3 1.331575( 6) 1 121.093( 16) 2 -.001( 25) 0 8 8 H 3 1.088673( 7) 1 116.191( 17) 7 179.998( 26) 0 9 9 C 6 1.472758( 8) 1 110.989( 18) 2 179.993( 27) 0 10 10 H 7 1.086266( 9) 3 124.288( 19) 1 179.999( 28) 0 11 11 H 9 1.099597( 10) 6 111.965( 20) 1 -119.894( 29) 0 12 12 H 9 1.099599( 11) 6 111.964( 21) 11 -120.211( 30) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 .000000 .000000 .000000 2 6 .000000 .000000 1.841783 3 6 1.159617 .000000 -.976865 4 1 -.618038 .888541 -.149138 5 1 -.617982 -.888585 -.149099 6 6 1.194895 .000116 1.434850 7 6 2.420180 .000025 -.547831 8 1 .897726 -.000049 -2.033569 9 6 2.589106 .000092 .960304 10 1 3.288665 .000011 -1.200293 11 1 3.142239 -.883976 1.308991 12 1 3.142216 .884214 1.308895 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C .000000 2 C 1.841783 .000000 3 C 1.516238 3.047866 .000000 4 H 1.092574 2.266107 2.152834 .000000 5 H 1.092573 2.266075 2.152821 1.777126 .000000 6 C 1.867236 1.262287 2.411974 2.566134 2.566166 7 C 2.481409 3.401107 1.331575 3.190484 3.190462 8 H 2.222907 3.977973 1.088673 2.576473 2.576451 9 C 2.761459 2.735045 2.407502 3.507987 3.507982 10 H 3.500860 4.479905 2.140740 4.142070 4.142041 11 H 3.516893 3.307408 3.152356 4.405410 4.033028 12 H 3.516897 3.307465 3.152338 4.033037 4.405412 6 7 8 9 10 6 C .000000 7 C 2.330740 .000000 8 H 3.481127 2.127272 .000000 9 C 1.472758 1.517566 3.438611 .000000 10 H 3.365688 1.086266 2.531983 2.271027 .000000 11 H 2.142337 2.179591 4.122121 1.099597 2.664466 12 H 2.142324 2.179577 4.122102 1.099599 2.664448 11 12 11 H .000000 12 H 1.768190 .000000 Interatomic angles: C2-C1-C3=130.1109 C2-C1-H4= 97.8454 C3-C1-H4=110.1623 C2-C1-H5= 97.8434 C3-C1-H5=110.1614 H4-C1-H5=108.8343 C2-C1-C6= 39.7864 C3-C1-C6= 90.3245 H4-C1-C6=117.8287 H5-C1-C6=117.8314 C1-C3-C7=121.093 C1-C3-H8=116.1914 C7-C3-H8=122.7156 C1-C6-C9=110.9894 C3-C7-H10=124.2877 C6-C9-H11=111.9651 C6-C9-H12=111.9639 H11-C9-H12=107.0307 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -.906034 .964590 .000010 2 6 -1.847762 -.618228 -.000043 3 6 .590019 1.211175 .000005 4 1 -1.360907 1.408734 .888573 5 1 -1.360897 1.408743 -.888552 6 6 -.612805 -.879478 .000050 7 6 1.453969 .197922 -.000018 8 1 .905258 2.253209 -.000005 9 6 .828013 -1.184534 .000000 10 1 2.533952 .314577 -.000039 11 1 1.125075 -1.766983 -.884094 12 1 1.125123 -1.766959 .884095 ---------------------------------------------------------- Rotational constants (GHZ): 6.4928828 4.5743803 2.7770776 Isotopes: C-12,C-12,C-12,H-1,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 102 basis functions 192 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 200.0693887403 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.232E-03 Projected INDO Guess. Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -232.064844640 A.U. after 15 cycles Convg = .7942E-08 -V/T = 2.0095 S**2 = .0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 G2DrvN: can do 12 atoms at a time, so will make 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 23 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.02E-15 Conv= 1.00E-12. Inverted reduced A of dimension 206 with in-core refinement. Full mass-weighted force constant matrix: Low frequencies --- -371.3137 -14.4820 -12.8975 -.0003 .0001 .0005 Low frequencies --- 6.6912 131.0134 321.8144 ****** 1 imaginary frequencies (negative signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 ?A ?A ?A Frequencies -- -371.3136 131.0009 321.8142 Red. masses -- 8.1327 2.7477 3.5393 Frc consts -- .6606 .0278 .2160 IR Inten -- 2.9575 7.1880 .9003 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 -.25 .14 .00 .00 .00 -.21 .00 .00 .06 2 6 .33 .45 .00 .00 .00 .26 .00 .00 .20 3 6 -.17 -.06 .00 .00 .00 .07 .00 .00 -.13 4 1 -.12 .30 -.01 -.17 .19 -.40 .22 -.16 .26 5 1 -.12 .30 .01 .17 -.19 -.40 -.22 .16 .26 6 6 .11 -.40 .00 .00 .00 -.03 .00 .00 -.39 7 6 -.12 -.02 .00 .00 .00 .13 .00 .00 .10 8 1 -.12 -.07 .00 .00 .00 .21 .00 .00 -.21 9 6 .09 -.15 .00 .00 .00 -.15 .00 .00 .08 10 1 -.12 .04 .00 .00 .00 .32 .00 .00 .23 11 1 .22 -.07 -.01 .00 .20 -.28 .33 -.12 .27 12 1 .22 -.07 .01 .00 -.20 -.28 -.33 .12 .27 4 5 6 ?A ?A ?A Frequencies -- 385.7805 562.7505 630.3349 Red. masses -- 2.1306 7.3010 7.2713 Frc consts -- .1868 1.3623 1.7022 IR Inten -- .1528 5.9742 2.0248 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 .00 .00 -.04 .12 .47 .00 -.21 .27 .00 2 6 .00 .00 .05 -.05 -.34 .00 .18 -.20 .00 3 6 .00 .00 .20 .12 .24 .00 -.12 -.13 .00 4 1 -.23 .10 -.21 -.06 .22 .02 -.20 .22 .03 5 1 .23 -.10 -.21 -.06 .22 -.02 -.20 .22 -.03 6 6 .00 .00 -.11 -.04 -.34 .00 .28 .44 .00 7 6 .00 .00 -.20 -.15 .01 .00 -.12 -.18 .00 8 1 .00 .00 .39 .48 .14 .00 .20 -.22 .00 9 6 .00 .00 .07 -.05 -.08 .00 .04 -.18 .00 10 1 .00 .00 -.35 -.12 -.17 .00 -.14 .00 .00 11 1 .08 -.32 .31 .12 .01 .00 -.14 -.23 -.03 12 1 -.08 .32 .31 .12 .01 .00 -.14 -.23 .03 7 8 9 ?A ?A ?A Frequencies -- 695.7705 788.9060 901.5399 Red. masses -- 1.1326 6.1785 3.4711 Frc consts -- .3230 2.2656 1.6622 IR Inten -- 34.3068 3.4885 .5425 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 .00 .00 .05 .25 -.23 .00 .20 .05 .00 2 6 .00 .00 .00 .21 .06 .00 -.18 .05 .00 3 6 .00 .00 .05 -.02 .29 .00 -.16 -.04 .00 4 1 -.20 .14 -.12 .11 -.31 -.03 .21 .07 .00 5 1 .20 -.14 -.12 .11 -.31 .03 .21 .06 .00 6 6 .00 .00 -.05 .14 .07 .00 -.07 .06 .00 7 6 .00 .00 .06 -.38 .01 .00 -.09 .06 .00 8 1 .00 .00 -.60 .00 .28 .00 -.19 -.03 .00 9 6 .00 .00 .03 -.18 -.14 .00 .24 -.22 .00 10 1 .00 .00 -.62 -.36 -.20 .00 -.15 .63 .00 11 1 .05 .20 -.09 -.15 -.09 -.02 .29 -.17 -.01 12 1 -.05 -.20 -.09 -.15 -.09 .02 .29 -.17 .01 10 11 12 ?A ?A ?A Frequencies -- 921.2417 937.5409 964.6043 Red. masses -- 1.4289 3.8277 1.1704 Frc consts -- .7145 1.9823 .6416 IR Inten -- 1.2628 1.5600 .0232 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 .00 .00 .16 -.19 -.05 .00 .00 .00 .03 2 6 .00 .00 -.03 -.04 .02 .00 .00 .00 .00 3 6 .00 .00 -.10 .13 .23 .00 .00 .00 .08 4 1 -.15 .59 -.20 -.26 -.12 .00 -.12 .00 -.04 5 1 .15 -.59 -.20 -.26 -.12 .00 .12 .00 -.04 6 6 .00 .00 -.03 -.02 .02 .00 .00 .00 .01 7 6 .00 .00 -.01 .19 .13 .00 .00 .00 -.07 8 1 .00 .00 .26 -.01 .28 .00 .00 .00 -.70 9 6 .00 .00 .00 .00 -.31 .00 .00 .00 -.04 10 1 .00 .00 .26 .21 .17 .00 .00 .00 .65 11 1 -.01 .00 .00 -.22 -.41 -.01 -.01 -.14 .05 12 1 .01 .00 .00 -.22 -.41 .01 .01 .14 .05 13 14 15 ?A ?A ?A Frequencies -- 982.6665 1011.9797 1158.0416 Red. masses -- 2.2729 1.6930 1.0553 Frc consts -- 1.2932 1.0215 .8339 IR Inten -- 7.3725 4.2290 .2470 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 .11 .06 .00 .00 .00 .02 .01 .00 .00 2 6 .09 -.06 .00 .00 .00 -.01 .02 .02 .00 3 6 -.12 -.09 .00 .00 .00 -.02 .01 -.03 .00 4 1 .20 .15 .00 -.02 .06 -.02 -.16 -.21 .01 5 1 .20 .15 .00 .02 -.06 -.02 -.16 -.21 -.01 6 6 .04 -.05 .00 .00 .00 .07 .00 -.02 .00 7 6 .12 .12 .00 .00 .00 .13 -.02 .01 .00 8 1 -.46 .02 .00 .00 .00 -.07 .62 -.22 .00 9 6 -.18 -.02 .00 .00 .00 -.20 -.01 .03 .00 10 1 .09 .36 .00 .00 .00 -.31 -.08 .60 .00 11 1 -.43 -.15 .00 .26 -.53 .25 -.15 -.04 .01 12 1 -.43 -.15 .00 -.26 .53 .25 -.15 -.04 -.01 16 17 18 ?A ?A ?A Frequencies -- 1170.7189 1187.8948 1242.8025 Red. masses -- 1.1248 1.0925 1.2631 Frc consts -- .9083 .9083 1.1494 IR Inten -- 4.2387 .9919 5.1015 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 .00 .00 -.05 .00 .00 -.01 -.08 -.10 .00 2 6 .00 .00 -.02 .00 .00 .00 -.01 -.04 .00 3 6 .00 .00 .09 .00 .00 .01 .05 .03 .00 4 1 .57 .38 .07 .09 .06 .01 .41 .50 -.03 5 1 -.57 -.38 .07 -.09 -.06 .01 .41 .50 .03 6 6 .00 .00 .00 .00 .00 -.06 .00 -.01 .00 7 6 .00 .00 -.02 .00 .00 .06 -.05 .02 .00 8 1 .00 .00 -.14 .00 .00 -.07 .29 -.05 .00 9 6 .00 .00 .00 .00 .00 .01 .02 .01 .00 10 1 .00 .00 -.03 .00 .00 -.09 -.07 .21 .00 11 1 .11 .04 .01 -.63 -.27 -.02 -.09 -.03 -.01 12 1 -.11 -.04 .01 .63 .27 -.02 -.09 -.03 .01 19 20 21 ?A ?A ?A Frequencies -- 1324.3830 1373.5307 1499.3442 Red. masses -- 1.5800 1.5053 1.0909 Frc consts -- 1.6328 1.6732 1.4449 IR Inten -- .6684 2.5394 2.6166 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 .02 .01 .00 .03 -.02 .00 -.07 .05 .00 2 6 -.02 .01 .00 -.01 .00 .00 .00 .00 .00 3 6 -.02 .04 .00 -.14 -.01 .00 .01 .00 .00 4 1 -.04 -.03 -.01 .04 .01 -.01 .43 -.35 .42 5 1 -.04 -.03 .01 .04 .01 .01 .43 -.35 -.42 6 6 -.01 -.04 .00 .01 .01 .00 .00 .00 .00 7 6 -.04 -.05 .00 .04 .14 .00 -.01 .01 .00 8 1 -.12 .07 .00 .63 -.25 .00 .00 .00 .00 9 6 .18 .11 .00 .01 -.04 .00 .00 .01 .00 10 1 -.02 -.24 .00 .14 -.68 .00 -.01 -.02 .00 11 1 -.55 -.36 .05 -.01 -.04 -.01 .02 -.07 .06 12 1 -.55 -.36 -.05 -.01 -.04 .01 .02 -.07 -.06 22 23 24 ?A ?A ?A Frequencies -- 1520.9460 1733.4752 2025.9036 Red. masses -- 1.0952 6.1956 11.7625 Frc consts -- 1.4927 10.9690 28.4439 IR Inten -- 1.0472 3.3291 14.4653 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 .01 -.01 .00 -.03 .03 .00 -.01 .00 .00 2 6 .01 .00 .00 .00 .00 .00 -.59 .14 .00 3 6 -.01 .01 .00 .36 -.33 .00 .02 -.01 .00 4 1 -.04 .06 -.05 -.20 -.04 -.06 -.05 -.01 .01 5 1 -.04 .06 .05 -.20 -.04 .06 -.05 -.01 -.01 6 6 .00 .01 .00 -.01 .02 .00 .76 -.16 .00 7 6 .01 -.01 .00 -.26 .40 .00 -.01 .00 .00 8 1 .02 .00 .00 -.37 -.18 .00 -.05 .00 .00 9 6 -.06 .07 .00 .03 -.04 .00 -.13 .03 .00 10 1 .00 .02 .00 -.26 -.35 .00 -.03 .03 .00 11 1 .30 -.46 .43 -.07 -.18 .06 -.08 .01 .01 12 1 .30 -.46 -.43 -.07 -.18 -.06 -.08 .01 -.01 25 26 27 ?A ?A ?A Frequencies -- 3022.3025 3046.3022 3088.5973 Red. masses -- 1.0571 1.1047 1.0554 Frc consts -- 5.6892 6.0398 5.9318 IR Inten -- 30.2921 14.7270 10.1430 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 .00 .00 .00 .00 .00 .00 .05 -.04 .00 2 6 .00 .00 .00 .00 .00 .00 .00 .00 .00 3 6 .00 .00 .00 .00 .00 .00 .00 .00 .00 4 1 .00 .00 .00 .00 .00 .01 -.29 .26 .59 5 1 .00 .00 .00 .00 .00 .01 -.29 .26 -.59 6 6 .00 .00 .00 .00 .00 .00 .00 .00 .00 7 6 .00 .00 .00 .00 .00 .00 .00 .00 .00 8 1 .00 .01 .00 .00 .00 .00 -.01 -.05 .00 9 6 .03 -.06 .00 .00 .00 .09 .00 .00 .00 10 1 .02 .00 .00 .00 .00 .00 -.01 .00 .00 11 1 -.18 .36 .58 .19 -.38 -.56 .00 .00 .00 12 1 -.18 .36 -.58 -.19 .38 -.56 .00 .00 .00 28 29 30 ?A ?A ?A Frequencies -- 3142.8001 3177.5520 3213.7930 Red. masses -- 1.1107 1.0869 1.0992 Frc consts -- 6.4635 6.4659 6.6889 IR Inten -- 5.9083 6.2542 16.8731 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 .00 .00 -.10 .00 .00 .00 .00 .00 .00 2 6 .00 .00 .00 .00 .00 .00 .00 .00 .00 3 6 .00 .00 .00 -.02 -.08 .00 .00 .03 .00 4 1 -.30 .27 .57 -.02 .01 .03 .01 -.01 -.01 5 1 .30 -.27 .57 -.02 .01 -.03 .01 -.01 .01 6 6 .00 .00 .00 .00 .00 .00 .00 .00 .00 7 6 .00 .00 .00 .03 .01 .00 .08 .00 .00 8 1 .00 .00 .00 .27 .90 .00 -.09 -.32 .00 9 6 .00 .00 .00 .00 .00 .00 .00 .00 .00 10 1 .00 .00 .00 -.33 -.04 .00 -.93 -.10 .00 11 1 .00 .00 .00 .00 .00 .00 .00 .01 .01 12 1 .00 .00 .00 .00 .00 .00 .00 .01 -.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 277.95684 394.53238 649.87064 X .98857 -.15076 .00000 Y .15076 .98857 .00000 Z .00000 .00000 1.00000 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1. ROTATIONAL TEMPERATURES (KELVIN) .31161 .21953 .13328 ROTATIONAL CONSTANTS (GHZ) 6.49288 4.57438 2.77708 1 IMAGINARY FREQUENCIES IGNORED. Zero-point vibrational energy 252198.7 (Joules/Mol) 60.27693 (Kcal/Mol) WARNING-- EXPLICIT CONSIDERATION OF 4 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 188.48 463.02 555.05 809.67 906.91 (KELVIN) 1001.05 1135.05 1297.11 1325.45 1348.90 1387.84 1413.83 1456.00 1666.15 1684.39 1709.11 1788.11 1905.48 1976.19 2157.21 2188.29 2494.07 2914.81 4348.39 4382.92 4443.78 4521.76 4571.76 4623.90 Zero-point correction= .096057 (Hartree/Particle) Thermal correction to Energy= .101173 Thermal correction to Enthalpy= .102118 Thermal correction to Gibbs Free Energy= .067730 Sum of electronic and zero-point Energies= -231.968787 Sum of electronic and thermal Energies= -231.963671 Sum of electronic and thermal Enthalpies= -231.962727 Sum of electronic and thermal Free Energies= -231.997115 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 63.487 18.493 72.375 ELECTRONIC .000 .000 .000 TRANSLATIONAL .889 2.981 38.979 ROTATIONAL .889 2.981 25.769 VIBRATIONAL 61.710 12.531 7.626 VIBRATION 1 .612 1.922 2.931 VIBRATION 2 .707 1.632 1.301 VIBRATION 3 .754 1.501 1.016 VIBRATION 4 .918 1.112 .518 Q LOG10(Q) LN(Q) TOTAL BOT .702528E-31 -31.153336 -73.152549 TOTAL V=0 .107078E+14 13.029699 28.582650 VIB (BOT) .271254E-43 -43.566624 -100.315858 VIB (BOT) 1 .155583E+01 .191962 .442008 VIB (BOT) 2 .583502E+00 -.233958 -.538707 VIB (BOT) 3 .466774E+00 -.330893 -.761909 VIB (BOT) 4 .275445E+00 -.559965 -1.289367 VIB (V=0) .413440E+01 .616412 1.419341 VIB (V=0) 1 .213420E+01 .329235 .758091 VIB (V=0) 2 .126842E+01 .103264 .237775 VIB (V=0) 3 .118402E+01 .073358 .168912 VIB (V=0) 4 .107085E+01 .029729 .068453 ELECTRONIC .100000E+01 .000000 .000000 TRANSLATIONAL .271016E+08 7.432994 17.115102 ROTATIONAL .955637E+05 4.980293 11.467548 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 .000066651 .000001437 .000035575 2 6 -.000258456 .000002417 -.000112431 3 6 -.000074086 -.000001341 -.000080769 4 1 .000016112 .000011473 .000040795 5 1 .000015461 -.000012157 .000041079 6 6 .000186804 -.000006594 .000054097 7 6 .000028987 .000000200 .000041046 8 1 .000009458 .000000309 -.000000975 9 6 .000010809 .000005200 -.000052735 10 1 -.000002072 -.000000109 .000002780 11 1 -.000000751 -.000003151 .000015803 12 1 .000001084 .000002318 .000015736 ------------------------------------------------------------------- Cartesian Forces: Max .000258456 RMS .000063516 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -.000112( 1) 3 C 1 -.000004( 2) 2 .000049( 12) 4 H 1 -.000005( 3) 2 -.000084( 13) 3 .000040( 22) 0 5 H 1 -.000004( 4) 2 -.000084( 14) 3 -.000040( 23) 0 6 C 1 .000152( 5) 2 .000476( 15) 3 -.000002( 24) 0 7 C 3 .000040( 6) 1 -.000085( 16) 2 .000000( 25) 0 8 H 3 -.000001( 7) 1 .000019( 17) 7 .000001( 26) 0 9 C 6 .000017( 8) 1 -.000013( 18) 2 .000009( 27) 0 10 H 7 -.000003( 9) 3 .000002( 19) 1 .000000( 28) 0 11 H 9 .000007( 10) 6 -.000019( 20) 1 .000002( 29) 0 12 H 9 .000007( 11) 6 -.000015( 21) 11 .000023( 30) 0 ------------------------------------------------------------------------ Internal Forces: Max .000475542 RMS .000098753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -.05791 .00599 .03015 .03779 .05692 Eigenvalues --- .08278 .09543 .09649 .14991 .16561 Eigenvalues --- .18663 .19051 .20907 .22008 .24956 Eigenvalues --- .26325 .31607 .32154 .33663 .34104 Eigenvalues --- .34186 .35707 .36184 .36767 .43225 Eigenvalues --- .61149 1.57073 2.43184 4.61969 21.41440 Eigenvalue 1 out of range, new value = .057906 Eigenvector: 1 R2 -.66039 R3 -.00568 R4 .00766 R5 .00758 R6 .67990 R7 .00360 R8 .00145 R9 -.06558 R10 .00152 R11 .00050 R12 .00084 A3 -.19312 A4 .14456 A5 .14367 A6 -.02268 A7 .10930 A8 -.03949 A9 .00144 A10 -.02128 A11 .02605 A12 .02507 D4 .00667 D5 -.00797 D6 -.00287 D7 -.00222 D8 -.00081 D9 .00327 D10 -.00016 D11 .01203 D12 -.04762 Angle between quadratic step and forces= 66.88 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R2 3.48046 -.00011 .00000 -.00201 -.00201 3.47845 R3 2.86527 .00000 .00000 -.00001 -.00001 2.86526 R4 2.06467 -.00001 .00000 -.00001 -.00001 2.06466 R5 2.06466 .00000 .00000 -.00001 -.00001 2.06466 R6 3.52856 .00015 .00000 .00123 .00123 3.52980 R7 2.51631 .00004 .00000 .00011 .00011 2.51643 R8 2.05729 .00000 .00000 -.00003 -.00003 2.05727 R9 2.78311 .00002 .00000 -.00004 -.00004 2.78307 R10 2.05274 .00000 .00000 .00000 .00000 2.05275 R11 2.07794 .00001 .00000 .00003 .00003 2.07797 R12 2.07794 .00001 .00000 .00003 .00003 2.07797 A3 2.27086 .00005 .00000 .00001 .00001 2.27088 A4 1.70773 -.00008 .00000 -.00019 -.00019 1.70754 A5 1.70769 -.00008 .00000 -.00016 -.00016 1.70753 A6 .69440 .00048 .00000 .00009 .00009 .69449 A7 2.11347 -.00008 .00000 -.00007 -.00007 2.11340 A8 2.02792 .00002 .00000 .00018 .00018 2.02810 A9 1.93713 -.00001 .00000 -.00016 -.00016 1.93697 A10 2.16923 .00000 .00000 -.00008 -.00008 2.16915 A11 1.95416 -.00002 .00000 -.00007 -.00007 1.95409 A12 1.95414 -.00002 .00000 -.00005 -.00005 1.95408 D4 -2.17854 .00004 .00000 .00007 .00007 -2.17847 D5 2.17847 -.00004 .00000 -.00001 -.00001 2.17847 D6 -.00010 .00000 .00000 .00009 .00009 -.00001 D7 -.00002 .00000 .00000 .00001 .00001 -.00001 D8 3.14157 .00000 .00000 .00002 .00002 3.14159 D9 3.14148 .00001 .00000 .00013 .00013 3.14161 D10 3.14158 .00000 .00000 .00002 .00002 3.14159 D11 -2.09254 .00000 .00000 -.00017 -.00017 -2.09272 D12 -2.09807 .00002 .00000 .00022 .00022 -2.09785 Item Value Threshold Converged? Maximum Force .000476 .000450 NO RMS Force .000099 .000300 YES Maximum Displacement .002010 .001800 NO RMS Displacement .000441 .001200 YES Predicted change in Energy=-4.771032E-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.23967 -10.22689 -10.21148 -10.21058 -10.20147 Alpha occ. eigenvalues -- -10.17245 -.86564 -.76624 -.74491 -.64067 Alpha occ. eigenvalues -- -.56580 -.52248 -.46609 -.44458 -.43285 Alpha occ. eigenvalues -- -.41640 -.38149 -.34198 -.27562 -.24768 Alpha occ. eigenvalues -- -.24639 Alpha virt. eigenvalues -- .00396 .02693 .05750 .05834 .10742 Alpha virt. eigenvalues -- .12837 .13455 .15844 .16789 .18052 Alpha virt. eigenvalues -- .21460 .24652 .31734 .37934 .39941 Alpha virt. eigenvalues -- .48538 .51651 .52674 .55149 .57784 Alpha virt. eigenvalues -- .58682 .60281 .62358 .64160 .67508 Alpha virt. eigenvalues -- .69485 .70320 .75132 .76647 .80780 Alpha virt. eigenvalues -- .82938 .84452 .85141 .85934 .86855 Alpha virt. eigenvalues -- .87408 .90577 .94380 .97166 1.07053 Alpha virt. eigenvalues -- 1.08542 1.25286 1.29330 1.32993 1.37422 Alpha virt. eigenvalues -- 1.39644 1.45718 1.48366 1.61617 1.67002 Alpha virt. eigenvalues -- 1.75460 1.76291 1.80591 1.82772 1.89507 Alpha virt. eigenvalues -- 1.89965 1.98118 2.01098 2.04116 2.05377 Alpha virt. eigenvalues -- 2.10678 2.13347 2.28523 2.31242 2.31913 Alpha virt. eigenvalues -- 2.40338 2.42884 2.43325 2.51492 2.56784 Alpha virt. eigenvalues -- 2.60471 2.67610 2.81991 2.99231 3.19445 Alpha virt. eigenvalues -- 4.04884 4.12898 4.17487 4.27350 4.43740 Alpha virt. eigenvalues -- 4.66142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193448 .147394 .295672 .364374 .364373 .144352 2 C .147394 5.499096 -.020090 -.022319 -.022321 .772897 3 C .295672 -.020090 4.952910 -.036701 -.036701 -.057612 4 H .364374 -.022319 -.036701 .548043 -.041220 -.014994 5 H .364373 -.022321 -.036701 -.041220 .548041 -.014993 6 C .144352 .772897 -.057612 -.014994 -.014993 4.840572 7 C -.041647 .007526 .709384 -.000895 -.000896 -.025340 8 H -.043009 .000649 .358544 .000005 .000005 .002803 9 C -.058401 -.126086 -.021286 .001601 .001601 .271300 10 H .005778 -.000209 -.034795 -.000175 -.000175 .002696 11 H .002029 .000598 -.001637 -.000151 .000282 -.029111 12 H .002029 .000600 -.001638 .000282 -.000151 -.029108 7 8 9 10 11 12 1 C -.041647 -.043009 -.058401 .005778 .002029 .002029 2 C .007526 .000649 -.126086 -.000209 .000598 .000600 3 C .709384 .358544 -.021286 -.034795 -.001637 -.001638 4 H -.000895 .000005 .001601 -.000175 -.000151 .000282 5 H -.000896 .000005 .001601 -.000175 .000282 -.000151 6 C -.025340 .002803 .271300 .002696 -.029111 -.029108 7 C 4.869738 -.037424 .321787 .361078 -.028874 -.028874 8 H -.037424 .567100 .006823 -.004647 -.000159 -.000159 9 C .321787 .006823 5.314692 -.044638 .355399 .355390 10 H .361078 -.004647 -.044638 .569898 .000012 .000012 11 H -.028874 -.000159 .355399 .000012 .560634 -.043245 12 H -.028874 -.000159 .355390 .000012 -.043245 .560644 Total atomic charges: 1 1 C -.376391 2 C -.237735 3 C -.106051 4 H .202150 5 H .202154 6 C .136540 7 C -.105563 8 H .149469 9 C -.378182 10 H .145166 11 H .184223 12 H .184219 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C .027913 2 C -.237735 3 C .043418 4 H .000000 5 H .000000 6 C .136540 7 C .039603 8 H .000000 9 C -.009740 10 H .000000 11 H .000000 12 H .000000 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 468.9677 Charge= .0000 electrons Dipole moment (Debye): X= 3.5703 Y= 1.1350 Z= .0000 Tot= 3.7464 Quadrupole moment (Debye-Ang): XX= -41.4193 YY= -31.7192 ZZ= -36.3459 XY= -4.1321 XZ= -.0002 YZ= .0000 Octapole moment (Debye-Ang**2): XXX= 33.1732 YYY= 4.4381 ZZZ= .0000 XYY= 4.1788 XXY= 7.0546 XXZ= .0005 XZZ= .9924 YZZ= .2733 YYZ= -.0002 XYZ= .0001 Hexadecapole moment (Debye-Ang**3): XXXX= -394.6244 YYYY= -238.7973 ZZZZ= -50.1105 XXXY= -18.1774 XXXZ= -.0024 YYYX= -5.7060 YYYZ= .0002 ZZZX= -.0002 ZZZY= .0001 XXYY= -99.0583 XXZZ= -68.1523 YYZZ= -48.9969 XXYZ= -.0003 YYXZ= -.0001 ZZXY= -6.9650 N-N= 2.000693887403E+02 E-N=-9.367274331417E+02 KE= 2.298729096720E+02 Exact polarizability: 68.042 -4.957 62.804 .001 .000 33.730 Approx polarizability: 110.060 -15.158 101.211 .002 .000 50.432 1|1|GINC-UNK|Freq|RB3LYP|6-31G(d)|C6H6|PCUSER|06-Apr-1997|1||# HF/6-31 G* B3LYP FREQ||Candidate dimer deposition tool, guessed transition sta te||0,1|C|C,1,R2|C,1,R3,2,A3|H,1,R4,2,A4,3,D4,0|H,1,R5,2,A5,3,D5,0|C,1 ,R6,2,A6,3,D6,0|C,3,R7,1,A7,2,D7,0|H,3,R8,1,A8,7,D8,0|C,6,R9,1,A9,2,D9 ,0|H,7,R10,3,A10,1,D10,0|H,9,R11,6,A11,1,D11,0|H,9,R12,6,A12,11,D12,0| |R2=1.84178277|R3=1.51623774|R4=1.09257389|R5=1.09257293|R6=1.86723617 |R7=1.33157493|R8=1.08867339|R9=1.47275818|R10=1.0862656|R11=1.0995973 1|R12=1.09959938|A3=130.11091513|A4=97.84544155|A5=97.84338408|A6=39.7 8640254|A7=121.09300586|A8=116.19135787|A9=110.98941256|A10=124.287663 7|A11=111.96508159|A12=111.96390269|D4=-124.82112098|D5=124.8173717|D6 =-0.00557305|D7=-0.00127881|D8=179.99843127|D9=179.99331961|D10=179.99 899116|D11=-119.89393328|D12=-120.21050606||Version=x86-Win32-G94RevD. 5|HF=-232.0648446|RMSD=7.942e-009|RMSF=6.352e-005|Dipole=0.9788443,0.0 00008,-1.1019667|DipoleDeriv=-0.0019296,-0.0000111,0.148179,-0.0000307 ,0.1724544,0.000001,0.0739152,0.000003,0.3324304,-0.0136575,0.0000569, -0.3463158,0.0000531,-0.2685778,-0.0000368,-0.1644153,-0.00002,-0.1847 37,0.1192214,0.0000052,-0.0889372,0.0000181,-0.1578008,0.0000135,-0.00 56694,0.0000071,-0.028861,-0.0202107,0.0526277,-0.0400653,0.056158,-0. 012031,0.0104738,-0.0339988,0.0491003,-0.0258952,-0.0202032,-0.0526245 ,-0.0400614,-0.056149,-0.0120342,-0.0104745,-0.0339989,-0.0491071,-0.0 258929,-0.1323825,-0.0000414,0.2376856,-0.0000618,-0.0779147,0.0000441 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MAURICE CHEVALIER Job cpu time: 2 days 23 hours 29 minutes 3.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94